Information card for entry 1564023

Structure parameters

• Formula: C31 H37 Br Ir N5 O S2
• Calculated formula: C31 H37 Br Ir N5 O S2
• SMILES: [Ir]123(Br)([n]4c(c5sccc25)cccc4)c2c(N4C=CN(CCCC)C=34)cccc2N2C=1N(C=C2)CCCC.S(=O)(C)C
• Title of publication: Phosphorescent [3 + 2 + 1] coordinated Ir(iii) cyano complexes for achieving efficient phosphors and their application in OLED devices
• Authors of publication: Wu, Yuan; Yang, Chen; Liu, Jie; Zhang, Meng; Liu, Weiqiang; Li, Wansi; Wu, Chengcheng; Cheng, Gang; Yang, Qingdan; Wei, Guodan; Che, Chi-Ming
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.437 Å
• b: 13.5 Å
• c: 15.212 Å
• α: 64.91°
• β: 89.28°
• γ: 86.97°
• Cell volume: 1566.87 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No